High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone

Abbas, S, Cui, X, Ringer, S and Stampfl, C 2015, 'High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone', Journal of Chemical Theory and Computation, vol. 11, no. 9, pp. 4154-4158.

Document type: Journal Article
Collection: Journal Articles

Title High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone
Author(s) Abbas, S
Cui, X
Ringer, S
Stampfl, C
Year 2015
Journal name Journal of Chemical Theory and Computation
Volume number 11
Issue number 9
Start page 4154
End page 4158
Total pages 5
Publisher American Chemical Society
Abstract Through first-principles electron transport simulations using the nonequilibrium Green's function formalism together with density functional theory, we show that, upon H-tautomerization, a simple derivative of quinone can act as a molecular switch with high ON/OFF ratio, up to 70 at low bias voltage. This switching behavior is explained by the quantum interference effect, where the positional change of hydrogen atoms causes the energies of the transmission channels to overlap. Our results suggest that this molecule could have potential applications as an effective switching device. (Graph Presented).
Subject Electronic and Magnetic Properties of Condensed Matter; Superconductivity
Radiation and Matter
Quantum Chemistry
DOI - identifier 10.1021/acs.jctc.5b00505
Copyright notice © 2015 American Chemical Society.
ISSN 1549-9618
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